171 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 11 11 12 9 10 15 9 13 18 12 13 11 19 20 13 21 22 8 9 12 10 11 14 16 17 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.2513 0.393 -1.7617 -1.7637 3.3532 -3.7559 0.3025 1.6568 -0.428 1.6853 2.8317 -0.3723 -2.3922 2.5069 0.113 3.6229 2.5843 -2.3042 3.6027 2.6314 -4.3329 -4.2268 -2.3699 2.1987 1.125 -1.2665 -0.8966 -0.0338 -0.0322 0.3633 1.1183 1.7453 -0.516 -1.3215 -0.1143 2.4476 3.1666 -0.0028 -1.4176 1.977 -0.0631 -1.3788 -0.8679 0.8592 0.2706 0.0085 -0.1206 0.0242 -0.9217 -0.2289 0.1358 0.2343 0.0003 0.153 0.3939 0.1527 -0.102 0.1843 -0.0757 0.9521 0.9627 -0.2209 -1.4526 -1.4559 -0.2297 -0.3249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000AB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.2079 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.003 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18408886209127963422 11206711 2 18263075539820614501 11471102 20 18410003347818610293 12032990 46 18410860957892275891 12423570 1 16115676318040172637 12524768 44 18193835066360982728 13380535 21 18047766076145317328 13380535 76 18051402161325212984 14325111 11 18337950211777413377 14648413 74 18121218946186234352 14911166 2 18409448072470619631 15219459 52 18335144240691429372 16945 1 18336822009461982715 193761 8 17905325482933114106 20201158 50 18343304756026803518 20645476 183 17603596252446440846 21040471 1 18120931977972647777 21501502 16 18122620823511349766 2334 1 18121215647719740755 23463225 33 18190173499557117922 23552423 10 18116712022280251468 23559900 14 18268439100298641644 2748010 2 18264203802017277347 5084963 1 18201999940861354617 528886 8 18410285913147243555 53812653 11 18411136952311297551 7364860 26 18199468951389666672 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 236.76 4.38 2.04 0.66 0.91 0.02 0.04 -0.7 0.64 -0.44 -0.08 -0.25 -0.07 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 517.835 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 126.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 -0.3 11 0.45 12 0.87 13 0.55 14 0.15 15 0.27 18 0.4 19 0.36 2 0.03 20 0.36 21 0.4 22 0.4 3 -0.53 4 -0.66 5 -0.99 6 -0.85 7 -0.09 8 -0.18 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 5 2 7 8 9 10 rings 6 3 4 7 9 12 13 rings 13 0 0 0 0 0 0 0 1 17